Tralomethrin_CONF61_water

Title:	Tralomethrin_CONF61_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414397
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF61_water
Br	3.604616	0.330742	1.142548
Br	2.004549	-2.701265	1.437777
Br	0.820436	-2.345101	-1.445480
Br	3.917181	-2.317223	-1.031083
O	-1.955998	-0.232771	0.638082
O	-2.259175	0.129948	-1.541094
O	-4.824777	3.902571	0.643778
N	-3.553017	-2.900145	-0.706213
C	0.463846	1.708462	0.364664
C	0.865469	0.270250	0.420590
C	-0.171492	0.711386	-0.589706
C	2.182754	-0.244091	-0.080611
C	1.358622	2.732299	-0.291908
C	-0.295876	2.269493	1.540818
C	-1.551915	0.200124	-0.566968
C	2.235295	-1.772742	-0.240703
C	-3.270072	-0.746786	0.754541
C	-4.359066	0.278368	0.503967
C	-3.422106	-1.936159	-0.092934
C	-4.085005	1.620070	0.721237
C	-5.631493	-0.118769	0.111818
C	-5.069088	2.566059	0.472926
C	-6.618073	0.836890	-0.081498
C	-6.341649	2.185870	0.077183
C	-3.627928	4.424511	0.211922
C	-3.068380	5.434450	0.980266
C	-3.019871	4.007821	-0.967563
C	-1.891232	6.038861	0.560089
C	-1.839193	4.615376	-1.369046
C	-1.269851	5.631676	-0.612044
H	0.481490	-0.254401	1.288827
H	0.179675	0.820305	-1.609901
H	2.425824	0.194813	-1.051968
H	2.082193	3.123486	0.423681
H	1.905397	2.340421	-1.148897
H	0.758376	3.571244	-0.646011
H	-0.980572	3.056300	1.218271
H	-0.865784	1.521038	2.086128
H	0.409302	2.715660	2.243799
H	-3.333290	-1.094813	1.789310
H	-3.111064	1.943160	1.065513
H	-5.865135	-1.163467	-0.049110
H	-7.608640	0.527611	-0.386311
H	-7.102070	2.933456	-0.107379
H	-3.552793	5.747638	1.896380
H	-3.454017	3.222884	-1.573638
H	-1.457726	6.828326	1.159803
H	-1.365200	4.290874	-2.286215
H	-0.349676	6.100649	-0.933784

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C12	1.961694
Br2	C16	1.932018
Br3	C16	1.944456
Br4	C16	1.936466
O5	C15	1.342694
O5	C17	1.415826
O6	C15	1.205845
O7	C25	1.375270
O7	C22	1.369358
N8	C19	1.150008
C9	C13	1.509951
C9	C14	1.508400
C9	C10	1.494283
C9	C11	1.519420
C10	C12	1.500330
C10	H31	1.084682
C10	C11	1.513469
C11	C15	1.472234
C11	H32	1.084426
C12	C16	1.537909
C12	H33	1.093277
C13	H34	1.090252
C13	H36	1.090648
C13	H35	1.089478
C14	H39	1.091111
C14	H37	1.091747
C14	H38	1.087356
C17	H40	1.093557
C17	C18	1.516455
C17	C19	1.468311
C18	C21	1.389449
C18	C20	1.386535
C20	H41	1.082347
C20	C22	1.387434
C21	H42	1.082534
C21	C23	1.387082
C22	C24	1.385845
C23	H43	1.081567
C23	C24	1.386123
C24	H44	1.082214
C25	C26	1.386875
C25	C27	1.390881
C26	H45	1.082593
C26	C28	1.388358
C27	H46	1.082560
C27	C29	1.387196
C28	H47	1.082053
C28	C30	1.387735
C29	C30	1.389269
C29	H48	1.082206
C30	H49	1.081746

Solvation input


CPCM Dielectric	-0.03936825Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.12648125	Eh
Nuclear Repulsion	5767.00154543	Eh
Electronic Energy	-17194.12802668	Eh
One Electron Energy	-27364.45495991	Eh
Two Electron Energy	10170.32693323	Eh
Potential Energy	-22834.77824395	Eh
Kinetic Energy	11407.65176271	Eh
Virial Ratio	2.00170716
Dispersion correction	-0.035581360	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-124.55433	124.99065	0.43632
y	108.72291	-106.39745	2.32546
z	2.76631	-1.32937	1.43694
μ [Debye]			7.03620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12648125	Eh
Final Single Point Energy	-11427.16206261
CPCM Dielectric	-0.03936825	Eh
Nuclear Repulsion	5767.00154543	Eh
Dispersion correction	-0.035581360	Eh

Report data

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